Double-walled carbon nanotube deformation by interacting with a nickel surface: A DFT study

Andres Felipe Usuga, Julian D. Correa, Jaime Gallego, Juan F. Espinal

Resultado de la investigación: Contribución a una revistaArtículo

Resumen

The effect of interaction between (4,4)@(9,9) double-walled carbon nanotube and Ni(111) surface is studied by density functional theory calculations, including van der Waals interaction effects. Different modes of adsorption were evaluated. Calculations of adsorption energy, density of states, and charge redistribution are performed. According to adsorption energy, it was found that the most probable adsorption mode is the called bridge/top mode, were Ni atoms of surface top layer form a bridge with carbon bonds of the double-walled carbon nanotube. Additionally, a strong structural deformation for bridge/top adsorption mode is observed together with dipoles induction on the external wall of the double-walled carbon nanotube. The presence of dipoles suggests that the double-walled carbon nanotube over Ni(111) surface is more reactive than the isolated carbon nanotube and this could be employed as an electron donor system.

Idioma originalInglés
Número de artículo109457
PublicaciónComputational Materials Science
Volumen174
DOI
EstadoPublicada - mar 2020

Huella dactilar

Carbon Nanotubes
Nickel
Nanotubes
Discrete Fourier transforms
Carbon nanotubes
Carbon
Adsorption
carbon nanotubes
nickel
adsorption
Dipole
dipoles
Interaction Effects
Van Der Waals
Density functional theory
Redistribution
Density of States
Probable
surface layers
induction

Citar esto

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title = "Double-walled carbon nanotube deformation by interacting with a nickel surface: A DFT study",
abstract = "The effect of interaction between (4,4)@(9,9) double-walled carbon nanotube and Ni(111) surface is studied by density functional theory calculations, including van der Waals interaction effects. Different modes of adsorption were evaluated. Calculations of adsorption energy, density of states, and charge redistribution are performed. According to adsorption energy, it was found that the most probable adsorption mode is the called bridge/top mode, were Ni atoms of surface top layer form a bridge with carbon bonds of the double-walled carbon nanotube. Additionally, a strong structural deformation for bridge/top adsorption mode is observed together with dipoles induction on the external wall of the double-walled carbon nanotube. The presence of dipoles suggests that the double-walled carbon nanotube over Ni(111) surface is more reactive than the isolated carbon nanotube and this could be employed as an electron donor system.",
keywords = "dipole formation, structural deformation, van der Waals interaction",
author = "Usuga, {Andres Felipe} and Correa, {Julian D.} and Jaime Gallego and Espinal, {Juan F.}",
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Double-walled carbon nanotube deformation by interacting with a nickel surface : A DFT study. / Usuga, Andres Felipe; Correa, Julian D.; Gallego, Jaime; Espinal, Juan F.

En: Computational Materials Science, Vol. 174, 109457, 03.2020.

Resultado de la investigación: Contribución a una revistaArtículo

TY - JOUR

T1 - Double-walled carbon nanotube deformation by interacting with a nickel surface

T2 - A DFT study

AU - Usuga, Andres Felipe

AU - Correa, Julian D.

AU - Gallego, Jaime

AU - Espinal, Juan F.

PY - 2020/3

Y1 - 2020/3

N2 - The effect of interaction between (4,4)@(9,9) double-walled carbon nanotube and Ni(111) surface is studied by density functional theory calculations, including van der Waals interaction effects. Different modes of adsorption were evaluated. Calculations of adsorption energy, density of states, and charge redistribution are performed. According to adsorption energy, it was found that the most probable adsorption mode is the called bridge/top mode, were Ni atoms of surface top layer form a bridge with carbon bonds of the double-walled carbon nanotube. Additionally, a strong structural deformation for bridge/top adsorption mode is observed together with dipoles induction on the external wall of the double-walled carbon nanotube. The presence of dipoles suggests that the double-walled carbon nanotube over Ni(111) surface is more reactive than the isolated carbon nanotube and this could be employed as an electron donor system.

AB - The effect of interaction between (4,4)@(9,9) double-walled carbon nanotube and Ni(111) surface is studied by density functional theory calculations, including van der Waals interaction effects. Different modes of adsorption were evaluated. Calculations of adsorption energy, density of states, and charge redistribution are performed. According to adsorption energy, it was found that the most probable adsorption mode is the called bridge/top mode, were Ni atoms of surface top layer form a bridge with carbon bonds of the double-walled carbon nanotube. Additionally, a strong structural deformation for bridge/top adsorption mode is observed together with dipoles induction on the external wall of the double-walled carbon nanotube. The presence of dipoles suggests that the double-walled carbon nanotube over Ni(111) surface is more reactive than the isolated carbon nanotube and this could be employed as an electron donor system.

KW - dipole formation

KW - structural deformation

KW - van der Waals interaction

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DO - 10.1016/j.commatsci.2019.109457

M3 - Artículo

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VL - 174

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

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